CID 23652018

Tensyuic acid e

Structural Information

Molecular Formula

C₁₄H₂₂O₆

SMILES

COC(=O)CCCCCCCC(C(=C)C(=O)O)C(=O)O

InChI

InChI=1S/C14H22O6/c1-10(13(16)17)11(14(18)19)8-6-4-3-5-7-9-12(15)20-2/h11H,1,3-9H2,2H3,(H,16,17)(H,18,19)

InChIKey

IOUNJEVHPQCKKE-UHFFFAOYSA-N

Compound name

2-(8-methoxy-8-oxooctyl)-3-methylidenebutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 286.14163 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.14891	167.9
[M+Na]+	309.13085	170.8
[M-H]-	285.13435	164.2
[M+NH4]+	304.17545	181.5
[M+K]+	325.10479	169.9
[M+H-H2O]+	269.13889	162.2
[M+HCOO]-	331.13983	183.3
[M+CH3COO]-	345.15548	198.4
[M+Na-2H]-	307.11630	163.9
[M]+	286.14108	171.0
[M]-	286.14218	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe